3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid

C12H21F3N2O4 — CID 79790515

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid
SMILESCC(C)OCCCNC(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O4/c1-8(2)21-6-4-5-16-9(18)7-17-11(3,10(19)20)12(13,14)15/h8,17H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyFOGKDZDQTYDJMC-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.91
Rot. Bonds9

About 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid (PubChem CID 79790515) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid
PubChem CID79790515
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid
SMILESCC(C)OCCCNC(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O4/c1-8(2)21-6-4-5-16-9(18)7-17-11(3,10(19)20)12(13,14)15/h8,17H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyFOGKDZDQTYDJMC-UHFFFAOYSA-N
XLogP0.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid (CID 79790515) is 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid is CC(C)OCCCNC(=O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid?
The InChIKey is FOGKDZDQTYDJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O4/c1-8(2)21-6-4-5-16-9(18)7-17-11(3,10(19)20)12(13,14)15/h8,17H,4-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid has a molecular weight of 314.30 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 79790515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).